1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol

C18H21Cl2N3O4 — CID 110168545

IUPAC1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol
SMILESCN(CCNc1c(Cl)cccc1Cl)CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21Cl2N3O4/c1-22(10-9-21-18-16(19)3-2-4-17(18)20)11-14(24)12-27-15-7-5-13(6-8-15)23(25)26/h2-8,14,21,24H,9-12H2,1H3
InChIKeyUMEHLZIYZMXAFW-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.69
Rot. Bonds10

About 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol

1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 110168545) has the molecular formula C18H21Cl2N3O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol
PubChem CID110168545
Molecular FormulaC18H21Cl2N3O4
Molecular Weight414.29 g/mol
Exact Mass413.09
IUPAC Name1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol
SMILESCN(CCNc1c(Cl)cccc1Cl)CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21Cl2N3O4/c1-22(10-9-21-18-16(19)3-2-4-17(18)20)11-14(24)12-27-15-7-5-13(6-8-15)23(25)26/h2-8,14,21,24H,9-12H2,1H3
InChIKeyUMEHLZIYZMXAFW-UHFFFAOYSA-N
XLogP3.69
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
N-(2-chlorophenyl)-2-[[2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]acetamide
CID 46561692
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 68951481
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
1-[2-(2,6-dichloroanilino)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110171574
N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324538
1-methoxy-3-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-ol
CID 62016357

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol (CID 110168545) is 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol is CN(CCNc1c(Cl)cccc1Cl)CC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is UMEHLZIYZMXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4/c1-22(10-9-21-18-16(19)3-2-4-17(18)20)11-14(24)12-27-15-7-5-13(6-8-15)23(25)26/h2-8,14,21,24H,9-12H2,1H3.
What are the key properties of 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol?
1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 414.29 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 110168545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).